(1s,4s)-7-(tert-butoxy)bicyclo[2.2.1]hepta-2,5-diene

• ChemBase ID: 148660
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: CC(OC1[C@H]2C=C[C@@H]1C=C2)(C)C
• Canonical SMILES: CC(OC1[C@@H]2C=C[C@H]1C=C2)(C)C
• InChI: InChI=1S/C11H16O/c1-11(2,3)12-10-8-4-5-9(10)7-6-8/h4-10H,1-3H3/t8-,9+,10?
• InChIKey: PTTSCAGWOHYHDN-ULKQDVFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-7-(tert-butoxy)bicyclo[2.2.1]hepta-2,5-diene
• IUPAC Traditional name: (1s,4s)-7-(tert-butoxy)bicyclo[2.2.1]hepta-2,5-diene
• Synonyms: 7-tert-Butoxy-2,5-norbornadiene; 7-叔丁氧基降冰片二烯

Database IDs

• CAS Number: 877-06-5
• EC Number: 212-885-2
• MDL Number: MFCD00082303
• PubChem SID: 24868277; 162242835
• PubChem CID: 70138

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0755873
• LogD (pH = 7.4): 2.0755873
• Log P: 2.0755873
• Molar Refractivity: 52.6055 cm^3
• Polarizability: 19.757114 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-72 °C/14 mmHg(lit.)
• Flash Point: 127.4 °F; 53 °C
• Density: 0.936 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.469(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C11H16O

DETAILS

Sigma Aldrich - 446432

包装
1 g in glass bottle